ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate

C9H7F3N2O6 — CID 67458134

IUPACethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c(=O)c([N+](=O)[O-])c1O
InChIInChI=1S/C9H7F3N2O6/c1-2-20-8(17)3-5(15)4(14(18)19)7(16)13-6(3)9(10,11)12/h2H2,1H3,(H2,13,15,16)
InChIKeyDENGODNVJPVGQG-UHFFFAOYSA-N
MW296.16 g/mol
LogP1.18
Rot. Bonds3

About ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate

ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 67458134) has the molecular formula C9H7F3N2O6 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID67458134
Molecular FormulaC9H7F3N2O6
Molecular Weight296.16 g/mol
Exact Mass296.03
IUPAC Nameethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c(=O)c([N+](=O)[O-])c1O
InChIInChI=1S/C9H7F3N2O6/c1-2-20-8(17)3-5(15)4(14(18)19)7(16)13-6(3)9(10,11)12/h2H2,1H3,(H2,13,15,16)
InChIKeyDENGODNVJPVGQG-UHFFFAOYSA-N
XLogP1.18
TPSA122.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 67458134) is ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)[nH]c(=O)c([N+](=O)[O-])c1O.
What is the InChIKey of ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is DENGODNVJPVGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O6/c1-2-20-8(17)3-5(15)4(14(18)19)7(16)13-6(3)9(10,11)12/h2H2,1H3,(H2,13,15,16).
What are the key properties of ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 296.16 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67458134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).